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CAS 1261609-83-9 6-Aminobenzo[b]thiophene 1,1-dioxide molecular structure lightbox
CAS RN: 1261609-83-9

6-Aminobenzo[b]thiophene 1,1-dioxide

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260125 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1261609-83-9
  • Purity/Analytical Methods: >99.0%
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1261609-83-9 / 2-bromo-5-(hydroxymethyl)benzonitrile

Standard CAS: 1261609-83-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261609-83-9
Multi CAS
No
Molecular Formula
C8H6BrNO
Molecular Weight
212.040000
Exact Mass
210.963280
SMILES
C1=CC(=C(C=C1CO)C#N)Br
InChI
InChI=1S/C8H6BrNO/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3,11H,5H2
InChIKey
QGKIDJKOPKESAI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.78
TPSA
44.02

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.4
Consensus LogP
1.6
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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